(1-carboxy-2-methylpropyl)-trimethylazanium

C8H18NO2+ — CID 18628338

IUPAC(1-carboxy-2-methylpropyl)-trimethylazanium
SMILESCC(C)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/p+1
InChIKeyREWYJJRDEOKNBQ-UHFFFAOYSA-O
MW160.24 g/mol
LogP0.80
Rot. Bonds3

About (1-carboxy-2-methylpropyl)-trimethylazanium

(1-carboxy-2-methylpropyl)-trimethylazanium (PubChem CID 18628338) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is (1-carboxy-2-methylpropyl)-trimethylazanium.

Molecular Properties

Compound Name(1-carboxy-2-methylpropyl)-trimethylazanium
PubChem CID18628338
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name(1-carboxy-2-methylpropyl)-trimethylazanium
SMILESCC(C)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/p+1
InChIKeyREWYJJRDEOKNBQ-UHFFFAOYSA-O
XLogP0.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1,2-dicarboxy-4-hydroxybutyl)-trimethylazanium
CID 87407332
CID 123133976
CID 123133976
2-methylpropanoic acid
CID 173073412
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
Calciumlactatepentahydrate
CID 87103201
(2R,3S)-2,3-di(propan-2-yl)butanedioic acid
CID 95004211
(1-carboxy-3-methylbutyl)-trimethylazanium
CID 85263743
acetic acid;1-carboxypropyl(trimethyl)azanium
CID 87557768
cerium;tris(2-methylpropanoic acid)
CID 153360547
2-methylpropanoic acid;ruthenium
CID 88674751
alumane;2-methylpropanoic acid
CID 173068323
2-hydroxypropanoic acid
CID 87075455

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2-methylpropyl)-trimethylazanium?
The IUPAC name of (1-carboxy-2-methylpropyl)-trimethylazanium (CID 18628338) is (1-carboxy-2-methylpropyl)-trimethylazanium.
What is the SMILES notation for (1-carboxy-2-methylpropyl)-trimethylazanium?
The canonical SMILES for (1-carboxy-2-methylpropyl)-trimethylazanium is CC(C)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (1-carboxy-2-methylpropyl)-trimethylazanium?
The InChIKey is REWYJJRDEOKNBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3/p+1.
What are the key properties of (1-carboxy-2-methylpropyl)-trimethylazanium?
(1-carboxy-2-methylpropyl)-trimethylazanium has a molecular weight of 160.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2-methylpropyl)-trimethylazanium is sourced from PubChem (CID 18628338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).